LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-169-g4246fab500)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
  using 1 OpenMP thread(s) per MPI task
# bcc iron in a 3d periodic box

clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
  using 1 OpenMP thread(s) per MPI task
units 		metal
atom_style 	spin
# atom_style 	spin/kk

dimension 	3
boundary 	p p p

# necessary for the serial algorithm (sametag)
atom_modify 	map array

lattice 	bcc 2.8665
Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
region 		box block 0.0 3.0 0.0 3.0 0.0 3.0
create_box 	1 box
Created orthogonal box = (0 0 0) to (8.5995 8.5995 8.5995)
  1 by 1 by 1 MPI processor grid
create_atoms 	1 box
Created 54 atoms
  using lattice units in orthogonal box = (0 0 0) to (8.5995 8.5995 8.5995)
  create_atoms CPU = 0.001 seconds

# setting mass, mag. moments, and interactions for bcc iron

mass		1 55.845
set 		group all spin 2.2 0.0 0.0 1.0
Setting atom values ...
WARNING: Set attribute spin is deprecated. Please use spin/atom instead. (src/set.cpp:268)
  54 settings made for spin
velocity 	all create 0 4928459 rot yes dist gaussian

# pair_style 	hybrid/overlay eam/alloy spin/exchange 3.5
pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0
pair_coeff 	* * eam/alloy Fe_Mishin2006.eam.alloy Fe
pair_coeff 	* * spin/exchange exchange 3.4 0.1 0.2171 1.841
pair_coeff 	* * spin/neel neel 4.0 0.02 0.0 1.841 0.0 0.0 1.0

neighbor 	0.1 bin
neigh_modify 	every 10 check yes delay 20

fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix         2 all langevin 0.0 0.0 0.001 48279
fix 		3 all langevin/spin 200.0 0.01 321
fix 		4 all nve/spin lattice moving
timestep	0.001

# compute and output options

compute 	out_mag    all spin
compute 	out_pe     all pe
compute 	out_ke     all ke
compute 	out_temp   all temp

variable 	emag      equal c_out_mag[5]
variable 	tmag      equal c_out_mag[6]

thermo_style    custom step time v_tmag temp v_emag ke pe etotal
thermo          200

run 		20000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- fix nve/spin command: doi:10.1016/j.jcp.2018.06.042

@article{tranchida2018massively,
title={Massively Parallel Symplectic Algorithm for Coupled Magnetic Spin    Dynamics and Molecular Dynamics},
author={Tranchida, J and Plimpton, S J and Thibaudeau, P and Thompson, A P},
journal={Journal of Computational Physics},
volume={372},
pages={406--425},
year={2018},
publisher={Elsevier}
doi={10.1016/j.jcp.2018.06.042}
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update: every = 10 steps, delay = 20 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.773367
  ghost atom cutoff = 5.773367
  binsize = 2.8866835, bins = 3 3 3
  3 neighbor lists, perpetual/occasional/extra = 3 0 0
  (1) pair eam/alloy, perpetual, half/full from (2)
      attributes: half, newton on, cut 5.7733670002446
      pair build: halffull/newton
      stencil: none
      bin: none
  (2) pair spin/exchange, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (3) pair spin/neel, perpetual, copy from (2)
      attributes: full, newton on
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 6.008 | 6.008 | 6.008 Mbytes
   Step          Time          v_tmag          Temp          v_emag         KinEng         PotEng         TotEng    
         0   0              1.4336203e-31  0             -22.021022      0             -253.14103     -253.14103    
       200   0.2            185.03537      7.1508965e-05 -21.172867      4.8989274e-07 -252.29287     -252.29287    
       400   0.4            209.70221      8.8414079e-05 -21.060203      6.0570608e-07 -252.1802      -252.1802     
       600   0.6            185.48899      0.00010245242 -21.112413      7.0187977e-07 -252.23241     -252.23241    
       800   0.8            223.05275      8.1457051e-05 -21.018423      5.5804496e-07 -252.13842     -252.13842    
      1000   1              213.0164       8.9515898e-05 -21.048926      6.1325441e-07 -252.16892     -252.16892    
      1200   1.2            246.36673      0.0001154676  -20.930718      7.9104402e-07 -252.05072     -252.05072    
      1400   1.4            196.53774      6.2911172e-05 -21.154732      4.3099109e-07 -252.27473     -252.27473    
      1600   1.6            182.01716      0.00010355261 -21.16282       7.0941692e-07 -252.28282     -252.28282    
      1800   1.8            210.96677      8.7541641e-05 -21.088701      5.997292e-07  -252.2087      -252.2087     
      2000   2              253.99717      0.00010826381 -20.86351       7.416924e-07  -251.98351     -251.98351    
      2200   2.2            216.1501       9.6113637e-05 -21.030784      6.5845412e-07 -252.15078     -252.15078    
      2400   2.4            223.43699      8.5950374e-05 -21.009537      5.8882776e-07 -252.12954     -252.12954    
      2600   2.6            218.14727      0.00010110952 -20.970036      6.9267987e-07 -252.09004     -252.09004    
      2800   2.8            232.40923      0.00011013217 -20.973661      7.5449212e-07 -252.09366     -252.09366    
      3000   3              237.03942      0.0001227047  -20.923005      8.4062388e-07 -252.043       -252.043      
      3200   3.2            193.18057      6.4453691e-05 -21.192632      4.4155855e-07 -252.31263     -252.31263    
      3400   3.4            215.89559      0.00010926778 -20.99777       7.4857038e-07 -252.11777     -252.11777    
      3600   3.6            166.54235      7.286928e-05  -21.241556      4.9921196e-07 -252.36156     -252.36156    
      3800   3.8            159.38579      5.7560855e-05 -21.290065      3.9433719e-07 -252.41007     -252.41007    
      4000   4              170.59358      7.7217892e-05 -21.234059      5.2900339e-07 -252.35406     -252.35406    
      4200   4.2            215.77287      8.7497504e-05 -21.031438      5.9942683e-07 -252.15144     -252.15144    
      4400   4.4            197.99439      8.3188835e-05 -21.136708      5.6990905e-07 -252.25671     -252.25671    
      4600   4.6            225.89271      0.00015400081 -20.963516      1.0550269e-06 -252.08352     -252.08352    
      4800   4.8            202.99311      0.00014034452 -21.013112      9.614705e-07  -252.13311     -252.13311    
      5000   5              213.82643      0.00011505981 -21.058401      7.8825036e-07 -252.1784      -252.1784     
      5200   5.2            185.50349      8.6160092e-05 -21.172207      5.902645e-07  -252.29221     -252.29221    
      5400   5.4            201.98179      0.00010791717 -21.096481      7.3931764e-07 -252.21648     -252.21648    
      5600   5.6            171.20549      6.8869235e-05 -21.197869      4.718085e-07  -252.31787     -252.31787    
      5800   5.8            227.95465      0.00012603913 -21.009323      8.6346729e-07 -252.12932     -252.12932    
      6000   6              200.21111      0.00010449734 -21.110701      7.1588912e-07 -252.2307      -252.2307     
      6200   6.2            160.58077      7.2836942e-05 -21.267151      4.9899042e-07 -252.38715     -252.38715    
      6400   6.4            200.05407      9.0509705e-05 -21.073988      6.2006277e-07 -252.19399     -252.19399    
      6600   6.6            190.65275      0.0001033421  -21.158207      7.0797478e-07 -252.27821     -252.27821    
      6800   6.8            228.26898      0.00014786596 -20.911618      1.0129983e-06 -252.03162     -252.03162    
      7000   7              181.38559      7.164051e-05  -21.178965      4.9079392e-07 -252.29897     -252.29897    
      7200   7.2            206.68689      0.00014900154 -20.996098      1.0207779e-06 -252.1161      -252.1161     
      7400   7.4            192.31745      7.9639216e-05 -21.152927      5.4559136e-07 -252.27293     -252.27293    
      7600   7.6            190.74433      8.1341909e-05 -21.140079      5.5725615e-07 -252.26008     -252.26008    
      7800   7.8            174.0955       6.4367878e-05 -21.239195      4.4097067e-07 -252.3592      -252.35919    
      8000   8              160.00011      0.00012761576 -21.159302      8.7426845e-07 -252.2793      -252.2793     
      8200   8.2            210.43151      0.00014479042 -21.034928      9.9192846e-07 -252.15493     -252.15493    
      8400   8.4            234.76455      0.00017824488 -20.929712      1.2211178e-06 -252.04971     -252.04971    
      8600   8.6            186.41675      8.9522862e-05 -21.152624      6.1330212e-07 -252.27262     -252.27262    
      8800   8.8            182.51437      8.1196096e-05 -21.169538      5.5625721e-07 -252.28954     -252.28954    
      9000   9              205.7602       8.1712224e-05 -21.069704      5.597931e-07  -252.1897      -252.1897     
      9200   9.2            169.12461      4.5311332e-05 -21.260803      3.1041832e-07 -252.3808      -252.3808     
      9400   9.4            226.30809      0.00011391282 -20.976322      7.8039252e-07 -252.09632     -252.09632    
      9600   9.6            167.17205      9.1023114e-05 -21.226931      6.2358003e-07 -252.34693     -252.34693    
      9800   9.8            204.63476      0.00010727562 -21.045363      7.3492253e-07 -252.16536     -252.16536    
     10000   10             236.18563      8.998006e-05  -20.973452      6.1643429e-07 -252.09345     -252.09345    
     10200   10.2           194.32863      7.2352023e-05 -21.144235      4.9566835e-07 -252.26424     -252.26424    
     10400   10.4           212.89479      0.00011913313 -21.041706      8.1615576e-07 -252.16171     -252.1617     
     10600   10.6           215.20168      9.7714692e-05 -21.032571      6.6942261e-07 -252.15257     -252.15257    
     10800   10.8           297.63322      0.00013498385 -20.721355      9.2474566e-07 -251.84135     -251.84135    
     11000   11             221.40055      0.00010205784 -21.051231      6.9917662e-07 -252.17123     -252.17123    
     11200   11.2           242.39307      0.00013617253 -20.890742      9.3288909e-07 -252.01074     -252.01074    
     11400   11.4           165.26613      7.2237463e-05 -21.24741       4.9488352e-07 -252.36741     -252.36741    
     11600   11.6           216.24435      8.1150764e-05 -21.036156      5.5594665e-07 -252.15616     -252.15616    
     11800   11.8           183.53912      0.00010117662 -21.186918      6.9313953e-07 -252.30692     -252.30692    
     12000   12             220.44994      9.647801e-05  -21.023611      6.6095036e-07 -252.14361     -252.14361    
     12200   12.2           225.17986      9.472867e-05  -21.009823      6.48966e-07   -252.12982     -252.12982    
     12400   12.4           216.68616      8.9352492e-05 -21.025818      6.1213495e-07 -252.14582     -252.14582    
     12600   12.6           179.65027      6.5355297e-05 -21.199208      4.4773526e-07 -252.31921     -252.31921    
     12800   12.8           210.22912      7.5167585e-05 -21.071447      5.1495716e-07 -252.19145     -252.19145    
     13000   13             157.423        9.2895323e-05 -21.250615      6.3640614e-07 -252.37062     -252.37061    
     13200   13.2           204.52025      0.00012645764 -21.049044      8.6633447e-07 -252.16904     -252.16904    
     13400   13.4           198.28053      0.00012118522 -21.066084      8.3021421e-07 -252.18609     -252.18608    
     13600   13.6           237.99318      8.644348e-05  -20.978488      5.9220593e-07 -252.09849     -252.09849    
     13800   13.8           222.81023      0.00015789536 -20.951387      1.0817076e-06 -252.07139     -252.07139    
     14000   14             218.31245      0.00011842157 -21.008674      8.1128101e-07 -252.12867     -252.12867    
     14200   14.2           197.5018       0.00011399102 -21.081911      7.8092826e-07 -252.20191     -252.20191    
     14400   14.4           228.11014      0.00015934606 -20.963235      1.091646e-06  -252.08323     -252.08323    
     14600   14.6           216.45102      9.6033576e-05 -21.034352      6.5790564e-07 -252.15435     -252.15435    
     14800   14.8           205.97376      0.00014278574 -21.018847      9.7819479e-07 -252.13885     -252.13885    
     15000   15             230.09259      0.00012803086 -20.986446      8.7711221e-07 -252.10645     -252.10644    
     15200   15.2           248.21379      0.0001784321  -20.84502       1.2224004e-06 -251.96502     -251.96502    
     15400   15.4           223.07119      0.00013057001 -20.984451      8.9450744e-07 -252.10445     -252.10445    
     15600   15.6           194.42126      8.4530618e-05 -21.127055      5.7910131e-07 -252.24705     -252.24705    
     15800   15.8           207.23453      0.00013807606 -21.035173      9.4592974e-07 -252.15517     -252.15517    
     16000   16             175.93234      8.2440767e-05 -21.208299      5.6478419e-07 -252.3283      -252.3283     
     16200   16.2           225.63746      7.4767651e-05 -21.012845      5.1221731e-07 -252.13285     -252.13284    
     16400   16.4           149.12667      6.624179e-05  -21.331981      4.5380844e-07 -252.45198     -252.45198    
     16600   16.6           211.41275      0.00012606898 -21.042094      8.6367183e-07 -252.16209     -252.16209    
     16800   16.8           199.88466      8.2345231e-05 -21.116203      5.641297e-07  -252.2362      -252.2362     
     17000   17             212.37144      0.00010445794 -21.041826      7.1561919e-07 -252.16183     -252.16183    
     17200   17.2           160.83603      5.4109632e-05 -21.294207      3.706936e-07  -252.41421     -252.41421    
     17400   17.4           254.84209      0.00013687967 -20.886397      9.3773358e-07 -252.0064      -252.0064     
     17600   17.6           237.6091       0.00012462019 -20.958967      8.5374644e-07 -252.07897     -252.07897    
     17800   17.8           194.26242      7.0286952e-05 -21.145006      4.8152099e-07 -252.26501     -252.26501    
     18000   18             175.14964      6.1470052e-05 -21.239458      4.2111827e-07 -252.35946     -252.35946    
     18200   18.2           181.99258      7.2295849e-05 -21.195184      4.9528351e-07 -252.31519     -252.31519    
     18400   18.4           197.11115      9.9207898e-05 -21.116471      6.7965225e-07 -252.23647     -252.23647    
     18600   18.6           211.2814       8.4543325e-05 -21.074729      5.7918837e-07 -252.19473     -252.19473    
     18800   18.8           198.62813      9.4052117e-05 -21.097909      6.4433109e-07 -252.21791     -252.21791    
     19000   19             226.11003      0.00013827389 -20.951669      9.4728506e-07 -252.07167     -252.07167    
     19200   19.2           233.61049      0.00013363448 -20.917911      9.1550145e-07 -252.03791     -252.03791    
     19400   19.4           182.94749      9.0400181e-05 -21.139686      6.1931245e-07 -252.25969     -252.25968    
     19600   19.6           155.99677      5.9871119e-05 -21.282519      4.1016433e-07 -252.40252     -252.40252    
     19800   19.8           179.57217      8.5624245e-05 -21.193447      5.8659353e-07 -252.31345     -252.31345    
     20000   20             243.60222      0.00015451915 -20.911769      1.0585779e-06 -252.03177     -252.03177    
Loop time of 21.9748 on 1 procs for 20000 steps with 54 atoms

Performance: 78.636 ns/day, 0.305 hours/ns, 910.134 timesteps/s, 49.147 katom-step/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.1863     | 8.1863     | 8.1863     |   0.0 | 37.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.77445    | 0.77445    | 0.77445    |   0.0 |  3.52
Output  | 0.0037256  | 0.0037256  | 0.0037256  |   0.0 |  0.02
Modify  | 12.954     | 12.954     | 12.954     |   0.0 | 58.95
Other   |            | 0.05601    |            |       |  0.25

Nlocal:             54 ave          54 max          54 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            801 ave         801 max         801 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           1728 ave        1728 max        1728 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:         3456 ave        3456 max        3456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3456
Ave neighs/atom = 64
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:22
